(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid

C11H23NO4S — CID 88728095

IUPAC(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid
SMILESCCCCCN[C@H](CSC(CO)CO)C(=O)O
InChIInChI=1S/C11H23NO4S/c1-2-3-4-5-12-10(11(15)16)8-17-9(6-13)7-14/h9-10,12-14H,2-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyHUARXOPIVDWFTF-SNVBAGLBSA-N
MW265.37 g/mol
LogP0.31
Rot. Bonds11

About (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid

(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid (PubChem CID 88728095) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid
PubChem CID88728095
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid
SMILESCCCCCN[C@H](CSC(CO)CO)C(=O)O
InChIInChI=1S/C11H23NO4S/c1-2-3-4-5-12-10(11(15)16)8-17-9(6-13)7-14/h9-10,12-14H,2-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyHUARXOPIVDWFTF-SNVBAGLBSA-N
XLogP0.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid?
The IUPAC name of (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid (CID 88728095) is (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid is CCCCCN[C@H](CSC(CO)CO)C(=O)O.
What is the InChIKey of (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid?
The InChIKey is HUARXOPIVDWFTF-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-2-3-4-5-12-10(11(15)16)8-17-9(6-13)7-14/h9-10,12-14H,2-8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid?
(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid has a molecular weight of 265.37 g/mol, XLogP of 0.31, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid is sourced from PubChem (CID 88728095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).